ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate

C19H21ClFNO2 — CID 143230724

IUPACethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate
SMILESCC.Cc1ccc(CC(/N=C/c2ccc(Cl)cc2)C(=O)OF)cc1
InChIInChI=1S/C17H15ClFNO2.C2H6/c1-12-2-4-13(5-3-12)10-16(17(21)22-19)20-11-14-6-8-15(18)9-7-14;1-2/h2-9,11,16H,10H2,1H3;1-2H3/b20-11+;
InChIKeyFDQOQRFFRGAOAV-DOELHFPHSA-N
MW349.83 g/mol
LogP5.13
Rot. Bonds5

About ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate

ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate (PubChem CID 143230724) has the molecular formula C19H21ClFNO2 and a molecular weight of 349.83 g/mol. Its IUPAC name is ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate
PubChem CID143230724
Molecular FormulaC19H21ClFNO2
Molecular Weight349.83 g/mol
Exact Mass349.12
IUPAC Nameethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate
SMILESCC.Cc1ccc(CC(/N=C/c2ccc(Cl)cc2)C(=O)OF)cc1
InChIInChI=1S/C17H15ClFNO2.C2H6/c1-12-2-4-13(5-3-12)10-16(17(21)22-19)20-11-14-6-8-15(18)9-7-14;1-2/h2-9,11,16H,10H2,1H3;1-2H3/b20-11+;
InChIKeyFDQOQRFFRGAOAV-DOELHFPHSA-N
XLogP5.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.83
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-chlorophenyl)methylideneamino]-3-hydroxypropanoate
CID 86171147
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
1-(4-chlorophenyl)-3-(4-methylphenyl)propan-2-ol
CID 60798023
ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate
CID 10662075
[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate
CID 6894030
2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide
CID 90028115
2-(4-chlorophenyl)-1-(4-methylphenyl)ethanol
CID 60798981
(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 44591870
1-(4-chlorophenyl)-N-(1-methoxypropyl)methanimine
CID 71378549
2-[(4-chlorophenyl)methylideneamino]propanoate
CID 19426325
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752

Frequently Asked Questions

What is the IUPAC name of ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate?
The IUPAC name of ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate (CID 143230724) is ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate is CC.Cc1ccc(CC(/N=C/c2ccc(Cl)cc2)C(=O)OF)cc1.
What is the InChIKey of ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate?
The InChIKey is FDQOQRFFRGAOAV-DOELHFPHSA-N. The full InChI is InChI=1S/C17H15ClFNO2.C2H6/c1-12-2-4-13(5-3-12)10-16(17(21)22-19)20-11-14-6-8-15(18)9-7-14;1-2/h2-9,11,16H,10H2,1H3;1-2H3/b20-11+;.
What are the key properties of ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate?
ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate has a molecular weight of 349.83 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 143230724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).